N-[(3S)-3-amino-4-methoxybutyl]-N-[(1R)-1-[1-benzyl-4-(2-ethenyl-5-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide

C31H41FN4O3 — CID 143160888

About N-[(3S)-3-amino-4-methoxybutyl]-N-[(1R)-1-[1-benzyl-4-(2-ethenyl-5-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide

N-[(3S)-3-amino-4-methoxybutyl]-N-[(1R)-1-[1-benzyl-4-(2-ethenyl-5-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide (PubChem CID 143160888) has the molecular formula C31H41FN4O3 and a molecular weight of 536.69 g/mol. Its IUPAC name is N-[(3S)-3-amino-4-methoxybutyl]-N-[(1R)-1-[1-benzyl-4-(2-ethenyl-5-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide.

Molecular Properties

• Compound Name: N-[(3S)-3-amino-4-methoxybutyl]-N-[(1R)-1-[1-benzyl-4-(2-ethenyl-5-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide
• PubChem CID: 143160888
• Molecular Formula: C31H41FN4O3
• Molecular Weight: 536.69 g/mol
• Exact Mass: 536.32
• IUPAC Name: N-[(3S)-3-amino-4-methoxybutyl]-N-[(1R)-1-[1-benzyl-4-(2-ethenyl-5-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide
• SMILES: C=Cc1ccc(F)cc1-c1cn(Cc2ccccc2)c([C@H](N(CC[C@H](N)COC)C(=O)COC)C(C)(C)C)n1
• InChI: InChI=1S/C31H41FN4O3/c1-7-23-13-14-24(32)17-26(23)27-19-35(18-22-11-9-8-10-12-22)30(34-27)29(31(2,3)4)36(28(37)21-39-6)16-15-25(33)20-38-5/h7-14,17,19,25,29H,1,15-16,18,20-21,33H2,2-6H3/t25-,29-/m0/s1
• InChIKey: FRYAJGXSODTWEK-SVEHJYQDSA-N
• XLogP: 5.31
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.69
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-amino-4-methoxybutyl]-N-[(1R)-1-[1-benzyl-4-(2-ethenyl-5-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide?

The IUPAC name of N-[(3S)-3-amino-4-methoxybutyl]-N-[(1R)-1-[1-benzyl-4-(2-ethenyl-5-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide (CID 143160888) is N-[(3S)-3-amino-4-methoxybutyl]-N-[(1R)-1-[1-benzyl-4-(2-ethenyl-5-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide.

What is the SMILES notation for N-[(3S)-3-amino-4-methoxybutyl]-N-[(1R)-1-[1-benzyl-4-(2-ethenyl-5-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide?

The canonical SMILES for N-[(3S)-3-amino-4-methoxybutyl]-N-[(1R)-1-[1-benzyl-4-(2-ethenyl-5-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide is C=Cc1ccc(F)cc1-c1cn(Cc2ccccc2)c([C@H](N(CC[C@H](N)COC)C(=O)COC)C(C)(C)C)n1.

What is the InChIKey of N-[(3S)-3-amino-4-methoxybutyl]-N-[(1R)-1-[1-benzyl-4-(2-ethenyl-5-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide?

The InChIKey is FRYAJGXSODTWEK-SVEHJYQDSA-N. The full InChI is InChI=1S/C31H41FN4O3/c1-7-23-13-14-24(32)17-26(23)27-19-35(18-22-11-9-8-10-12-22)30(34-27)29(31(2,3)4)36(28(37)21-39-6)16-15-25(33)20-38-5/h7-14,17,19,25,29H,1,15-16,18,20-21,33H2,2-6H3/t25-,29-/m0/s1.

What are the key properties of N-[(3S)-3-amino-4-methoxybutyl]-N-[(1R)-1-[1-benzyl-4-(2-ethenyl-5-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide?

N-[(3S)-3-amino-4-methoxybutyl]-N-[(1R)-1-[1-benzyl-4-(2-ethenyl-5-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide has a molecular weight of 536.69 g/mol, XLogP of 5.31, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-3-amino-4-methoxybutyl]-N-[(1R)-1-[1-benzyl-4-(2-ethenyl-5-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide is sourced from PubChem (CID 143160888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).